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	hartrees
Energy at 0K	-230.178936
Energy at 298.15K	-230.188604
Nuclear repulsion energy	214.369553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3113	0.10
2	A	3753	3064	0.69
3	A	3724	3041	0.94
4	A	3709	3029	0.46
5	A	3704	3024	2.33
6	A	3696	3017	22.93
7	A	3689	3012	4.24
8	A	3654	2984	27.96
9	A	3581	2924	2.81
10	A	3558	2905	2.43
11	A	2110	1723	0.44
12	A	2073	1692	4.85
13	A	1830	1494	2.79
14	A	1821	1487	2.22
15	A	1812	1479	1.93
16	A	1730	1413	7.00
17	A	1717	1402	2.25
18	A	1652	1349	9.88
19	A	1559	1273	6.25
20	A	1548	1264	0.34
21	A	1542	1259	12.76
22	A	1443	1178	1.48
23	A	1330	1086	1.49
24	A	1291	1054	2.62
25	A	1279	1044	0.17
26	A	1250	1020	2.17
27	A	1228	1002	9.34
28	A	1210	988	0.76
29	A	1159	946	19.11
30	A	1134	926	1.13
31	A	1075	877	0.43
32	A	1050	858	0.73
33	A	918	750	0.20
34	A	683	557	1.89
35	A	627	512	1.90
36	A	523	427	0.14
37	A	349	285	0.18
38	A	306	250	0.69
39	A	203	166	0.46
40	A	158	129	0.07
41	A	110	89	0.01
42	A	75	61	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.770	0.474	0.020
H2	2.990	1.257	-0.704
H3	2.696	0.927	1.003
H4	3.610	-0.217	0.022
C5	1.483	-0.247	-0.346
H6	1.481	-0.726	-1.320
C7	0.423	-0.319	0.421
H8	0.423	0.159	1.394
C9	-0.861	-1.052	0.054
H10	-0.721	-1.587	-0.886
H11	-1.073	-1.807	0.814
C12	-2.090	-0.148	-0.074
H13	-3.026	-0.686	-0.183
C14	-2.090	1.160	-0.073
H15	-3.004	1.728	-0.176
H16	-1.184	1.740	0.027

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0881	1.0854	1.0881	1.5201	2.2128	2.5101	2.7380	3.9390	4.1540	4.5396	4.9003	5.9145	4.9089	5.9117	4.1515
H2	1.0881		1.7634	1.7554	2.1590	2.5669	3.2158	3.4925	4.5540	4.6792	5.3108	5.3083	6.3437	5.1203	6.0361	4.2653
H3	1.0854	1.7634		1.7633	2.1614	3.0992	2.6571	2.4309	4.1796	4.6437	4.6604	5.0216	6.0621	4.9108	5.8753	4.0824
H4	1.0881	1.7554	1.7633		2.1592	2.5677	3.2143	3.4906	4.5488	4.6327	5.0094	5.7012	6.6561	5.8649	6.8971	5.1783
C5	1.5201	2.1590	2.1614	2.1592		1.0846	1.3109	2.0778	2.5106	2.6352	3.2118	3.5844	4.5333	3.8496	4.9052	3.3467
H6	2.2128	2.5669	3.0992	2.5677	1.0846		2.0771	3.0439	2.7346	2.4038	3.4993	3.8255	4.6481	4.2261	5.2385	3.8725
C7	2.5101	3.2158	2.6571	3.2143	1.3109	2.0771		1.0841	1.5229	2.1499	2.1464	2.5661	3.5202	2.9570	4.0356	2.6412
H8	2.7380	3.4925	2.4309	3.4906	2.0778	3.0439	1.0841		2.2157	3.0906	2.5377	2.9259	3.8852	3.0771	4.0828	2.6364
C9	3.9390	4.5540	4.1796	4.5488	2.5106	2.7346	1.5229	2.2157		1.0903	1.0919	1.5307	2.2085	2.5336	3.5173	2.8110
H10	4.1540	4.6792	4.6437	4.6327	2.6352	2.4038	2.1499	3.0906	1.0903		1.7496	2.1452	2.5724	3.1745	4.0865	3.4808
H11	4.5396	5.3108	4.6604	5.0094	3.2118	3.4993	2.1464	2.5377	1.0919	1.7496		2.1384	2.4624	3.2593	4.1473	3.6352
C12	4.9003	5.3083	5.0216	5.7012	3.5844	3.8255	2.5661	2.9259	1.5307	2.1452	2.1384		1.0853	1.3080	2.0891	2.0968
H13	5.9145	6.3437	6.0621	6.6561	4.5333	4.6481	3.5202	3.8852	2.2085	2.5724	2.4624	1.0853		2.0725	2.4135	3.0535
C14	4.9089	5.1203	4.9108	5.8649	3.8496	4.2261	2.9570	3.0771	2.5336	3.1745	3.2593	1.3080	2.0725		1.0809	1.0806
H15	5.9117	6.0361	5.8753	6.8971	4.9052	5.2385	4.0356	4.0828	3.5173	4.0865	4.1473	2.0891	2.4135	1.0809		1.8315
H16	4.1515	4.2653	4.0824	5.1783	3.3467	3.8725	2.6412	2.6364	2.8110	3.4808	3.6352	2.0968	3.0535	1.0806	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.301	C1	C5	C7	124.748
H2	C1	H3	108.445	H2	C1	H4	107.539
H2	C1	C5	110.644	H3	C1	H4	108.437
H3	C1	C5	111.003	H4	C1	C5	110.662
C5	C7	H8	120.060	C5	C7	C9	124.566
H6	C5	C7	119.951	C7	C9	H10	109.601
C7	C9	H11	109.226	C7	C9	C12	114.351
H8	C7	C9	115.372	C9	C12	H13	114.096
C9	C12	C14	126.206	H10	C9	H11	106.599
H10	C9	C12	108.697	H11	C9	C12	108.075
C12	C14	H15	121.684	C12	C14	H16	122.474
H13	C12	C14	119.695	H15	C14	H16	115.842

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: HF/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.184
2	H	0.065
3	H	0.063
4	H	0.064
5	C	-0.057
6	H	0.053
7	C	-0.061
8	H	0.054
9	C	-0.111
10	H	0.064
11	H	0.064
12	C	-0.049
13	H	0.056
14	C	-0.143
15	H	0.060
16	H	0.062

	x	y	z	Total
	0.156	-0.213	-0.013	0.264
CHELPG
AIM
ESP

	x	y	z
x	6.630	0.268	-0.797
y	0.268	5.213	0.236
z	-0.797	0.236	3.502

<r²>	233.406
(<r²>)^1/2	15.278

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)